| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 8.800 | 0.000 | 0.000 | True |
| 2 | 0.000 | 8.800 | 0.000 | True |
| 3 | 0.000 | 0.000 | 33.187 | True |
| Lengths: | 8.800 | 8.800 | 33.187 |
| Angles: | 90.000 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 221 |
| Total energy | -142.237 eV |
| Maximum force | 0.009 eV/Ang |
| Maximum stress on unit cell | 0.006 eV/Ang3 |
| Sum of atomic masses in unit cell | 5835.693 au |
| Age | 16.530 months |
| Items | |
|---|---|
| Dipole_val | 0.768 |
| ads_E | -2.933 |
| ads_site | 1b |
| atom_E | -0.349 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| distance | 1.256 |
| Chemical formula | Ag54B |
| Magnetic moment | 0.000 au |
| Number of atoms | 55 |
| Periodic boundary conditions | [ True True True] |
| plane_index | 100 |
| slab_E | -138.956 |
| str_E | -142.237 |
| Random (unique) ID | 2e8c0b49551a5f5be13b42cc34f9de60 |
| Username | hecc |
| Volume of unit cell | 2570.088 Ang3 |